Strain induced lithium functionalized graphane as a high capacity hydrogen storage material

Abstract

Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD) simulations have confirmed the stability of Li on graphane sheet when it is subject to 10% of tensile strain. Under biaxial asymmetric strain, the binding energy of Li of graphane (CH) sheet increases by 52% with respect to its bulk's cohesive energy. With 25% doping concentration of Li on CH sheet,the gravimetric density of hydrogen storage is found to reach up to 12.12wt%. The adsorption energies of H2 are found to be within the range of practical H2 storage applications.

13 pages, 7 figures, 1 table, Applied Physics Letters (Under Review)

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Cited by in corpus (4)

• Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
• Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
• Enhanced H${}_2$ storage capacity of the bilayer hexagonal Boron Nitride(h-BN) incorporating Van der Waals interaction under applied external electric field
• Optical properties of graphane in infrared range